CID 6479860

Boc-v-l-f-vq-oet

Structural Information

Molecular Formula
C34H53N5O8
SMILES
CCON[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)/C=C/[C@H](CCC(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H53N5O8/c1-9-46-39-29(22(4)5)32(44)38-26(19-21(2)3)31(43)37-25(20-23-13-11-10-12-14-23)30(42)27(40)17-15-24(16-18-28(35)41)36-33(45)47-34(6,7)8/h10-15,17,21-22,24-26,29,39H,9,16,18-20H2,1-8H3,(H2,35,41)(H,36,45)(H,37,43)(H,38,44)/b17-15+/t24-,25+,26+,29+/m1/s1
InChIKey
ZCOLWFQWVFSQTJ-XSFIUVQESA-N
Compound name
tert-butyl N-[(E,4S,9S)-1-amino-9-[[(2S)-2-[[(2S)-2-(ethoxyamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.3894 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.39668 230.1
[M+Na]+ 682.37862 248.2
[M-H]- 658.38212 248.9
[M+NH4]+ 677.42322 247.8
[M+K]+ 698.35256 244.2
[M+H-H2O]+ 642.38666 232.2
[M+HCOO]- 704.38760 213.7
[M+CH3COO]- 718.40325 287.1
[M+Na-2H]- 680.36407 224.9
[M]+ 659.38885 222.5
[M]- 659.38995 222.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.